2-methyl-6-(3-methylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 204603
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H21NO3/c1-13-5-3-6-16(9-13)23-11-15-10-19-17-7-4-8-18(17)22(24)26-21(19)14(2)20(15)25-12-23/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
• InChIKey: RWSXYQSCVVJTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-methylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 2-methyl-6-(3-methylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164260513
• PubChem CID: 1769170

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.099412
• LogD (pH = 7.4): 5.099412
• Log P: 5.099412
• 摩尔折射率: 101.4138 cm^3
• 极化性: 38.38126 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds